Cypermethrin_theta_CONF1_gas

Title:	Cypermethrin_theta_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457499
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF1_gas
Cl	1.943844	0.069036	-2.078617
Cl	4.521289	-0.144890	-0.801583
O	-1.721421	-1.621787	-0.110865
O	-1.836444	-1.417284	2.113450
O	-0.798846	3.299961	-0.152358
N	-3.868726	-1.769150	-2.609854
C	0.683759	-3.470908	0.551697
C	1.066167	-2.175915	-0.097270
C	0.196398	-2.165030	1.147961
C	-0.259411	-4.386796	-0.191970
C	1.695123	-4.226607	1.380857
C	2.429303	-1.629842	-0.051169
C	-1.208852	-1.704334	1.134730
C	2.893253	-0.691274	-0.867310
C	-3.021975	-1.080983	-0.235210
C	-3.044089	0.425068	-0.074640
C	-3.480934	-1.469357	-1.571200
C	-1.887078	1.164979	-0.246550
C	-4.239933	1.053344	0.245137
C	-1.919130	2.538023	-0.035568
C	-4.269694	2.429683	0.395318
C	-3.109589	3.177968	0.272387
C	0.376241	2.853348	0.386884
C	1.543461	3.193309	-0.279971
C	0.426539	2.128947	1.572457
C	2.766994	2.802227	0.238984
C	1.658409	1.738494	2.074773
C	2.831874	2.068646	1.413939
H	0.532966	-1.962758	-1.015712
H	0.682299	-1.886856	2.076009
H	0.315338	-5.090648	-0.795743
H	-0.931875	-3.859725	-0.864239
H	-0.864321	-4.968927	0.505369
H	1.186935	-4.916956	2.055170
H	2.315427	-3.577526	1.998120
H	2.356272	-4.812866	0.740691
H	3.122049	-2.017394	0.684927
H	-3.699986	-1.528267	0.500529
H	-0.954528	0.690412	-0.525314
H	-5.144046	0.473134	0.381258
H	-5.199917	2.924094	0.640166
H	-3.118502	4.249227	0.422371
H	1.486280	3.756511	-1.201786
H	-0.479989	1.867212	2.102991
H	3.674683	3.061197	-0.288988
H	1.694795	1.175736	2.998489
H	3.788664	1.755810	1.808353

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.716599
Cl2	C14	1.718533
O3	C13	1.349462
O3	C15	1.413991
O4	C13	1.197565
O5	C20	1.359862
O5	C23	1.367872
N6	C17	1.148504
C7	C8	1.498132
C7	C11	1.510445
C7	C9	1.516037
C7	C10	1.510451
C8	C12	1.469170
C8	H29	1.083178
C8	C9	1.518953
C9	C13	1.478899
C9	H30	1.083861
C10	H31	1.091002
C10	H32	1.087179
C10	H33	1.091364
C11	H35	1.089540
C11	H36	1.091160
C11	H34	1.090658
C12	H37	1.082558
C12	C14	1.327496
C15	C16	1.514748
C15	C17	1.465042
C15	H38	1.095935
C16	C18	1.384087
C16	C19	1.388175
C18	H39	1.082854
C18	C20	1.389529
C19	C21	1.384828
C19	H40	1.082863
C20	C22	1.386203
C21	C22	1.385960
C21	H41	1.081530
C22	H42	1.081744
C23	C25	1.390277
C23	C24	1.386604
C24	H43	1.081762
C24	C26	1.385385
C25	C27	1.386463
C25	H44	1.082481
C26	H45	1.081536
C26	C28	1.386676
C27	H46	1.082253
C27	C28	1.386623
C28	H47	1.081146

Total SCF energy

	Value	Units
Total Energy	-2050.65629676	Eh
Nuclear Repulsion	2990.38435011	Eh
Electronic Energy	-5041.04064687	Eh
One Electron Energy	-8756.00602636	Eh
Two Electron Energy	3714.96537949	Eh
Potential Energy	-4095.19727670	Eh
Kinetic Energy	2044.54097993	Eh
Virial Ratio	2.00299105
Dispersion correction	-0.031052336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.46825	9.16319	0.69494
y	-13.40389	12.93079	-0.47311
z	15.73611	-14.57553	1.16058
μ [Debye]			3.64260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65629676	Eh
Final Single Point Energy	-2050.6873491
Nuclear Repulsion	2990.38435011	Eh
Dispersion correction	-0.031052336	Eh

Report data

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